CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48317_s0 (13946)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey XMLIBBMPASIZBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.8068

PSA 26.3

MR 56.314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.83938

PM7_Total_Energy_ev -2239.20634

PM7_Electronic_Energy_ev -14114.94742

PM7_Dipole_Debye 4.58562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev 0.672

PM7_COSMO_Area_square_ang 249.4

PM7_COSMO_Volue_cubic_ang 272.82

PM7_Electron_Affinity_ev -0.672

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 10.406

PM7_Global_Hardness_ev 5.203

PM7_Global_Softness_ev 0.19219680953296175

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -1.30075

PM7_Electrophilicity_ev 1.9728965020180664

OPENEYE_Name (2~{R},6~{S})-6-methoxy-2,6-dimethyl-octanal

SMILES C(=O)C(C)CCCC(C)(CC)OC

Canonical_SMILES O=C[C@@H](CCC[C@@](OC)(CC)C)C

InChI 1/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3

InChI_3D 1S/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3/t10-,11+/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,1,10,11,12,13/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s7;s1s3s8;s4s6s9;d1;s5s11;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;4.6962,-3.866,0;-1.366,-.366,0;2.4641,-3.7321,0;3.9641,-1.134,0;3.8301,-3.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;1,0,0;3.4641,-2,0;-.25,.433,0;4.4462,-4.299,0;4.9462,-3.433,0;5.1292,-4.116,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;3.5311,-.884,0;4.2141,-.701,0;4.3971,-1.384,0;3.5801,-3.799,0;4.0801,-2.933,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;

Duplicates ChEBI48317_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48317_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48317_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48317_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	XMLIBBMPASIZBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.8068
PSA	26.3
MR	56.314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.83938
PM7_Total_Energy_ev	-2239.20634
PM7_Electronic_Energy_ev	-14114.94742
PM7_Dipole_Debye	4.58562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	0.672
PM7_COSMO_Area_square_ang	249.4
PM7_COSMO_Volue_cubic_ang	272.82
PM7_Electron_Affinity_ev	-0.672
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	10.406
PM7_Global_Hardness_ev	5.203
PM7_Global_Softness_ev	0.19219680953296175
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-1.30075
PM7_Electrophilicity_ev	1.9728965020180664
OPENEYE_Name	(2~{R},6~{S})-6-methoxy-2,6-dimethyl-octanal
SMILES	C(=O)C(C)CCCC(C)(CC)OC
Canonical_SMILES	O=C[C@@H](CCC[C@@](OC)(CC)C)C
InChI	1/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3
InChI_3D	1S/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3/t10-,11+/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,1,10,11,12,13/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s7;s1s3s8;s4s6s9;d1;s5s11;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;4.6962,-3.866,0;-1.366,-.366,0;2.4641,-3.7321,0;3.9641,-1.134,0;3.8301,-3.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;1,0,0;3.4641,-2,0;-.25,.433,0;4.4462,-4.299,0;4.9462,-3.433,0;5.1292,-4.116,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;3.5311,-.884,0;4.2141,-.701,0;4.3971,-1.384,0;3.5801,-3.799,0;4.0801,-2.933,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;
Duplicates	ChEBI48317_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48317_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48317_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48317_s0.sdf